[
  {
    "molid": "mol79",
    "smiles": "CCC1OC(=O)CC(O)C(C)C(CC=O)(OC2OC(C)CC(N(C)C)C2O)CC(C)C(=O)C=CC(C)=CC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@](CC=O)(O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1C",
        "std_free_energy": -4.5557661056518555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@](CC=O)(O[C@@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1C",
        "std_free_energy": -7.006363868713379,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]